(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine

C13H14FN3OS — CID 53251361

IUPAC(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine
SMILESC=C1SC(N)=N[C@]2(c3cc(N)ccc3F)COC[C@H]12
InChIInChI=1S/C13H14FN3OS/c1-7-10-5-18-6-13(10,17-12(16)19-7)9-4-8(15)2-3-11(9)14/h2-4,10H,1,5-6,15H2,(H2,16,17)/t10-,13+/m1/s1
InChIKeyJFMXGJKILLEBDW-MFKMUULPSA-N
MW279.34 g/mol
LogP1.82
Rot. Bonds1

About (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine

(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine (PubChem CID 53251361) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine
PubChem CID53251361
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine
SMILESC=C1SC(N)=N[C@]2(c3cc(N)ccc3F)COC[C@H]12
InChIInChI=1S/C13H14FN3OS/c1-7-10-5-18-6-13(10,17-12(16)19-7)9-4-8(15)2-3-11(9)14/h2-4,10H,1,5-6,15H2,(H2,16,17)/t10-,13+/m1/s1
InChIKeyJFMXGJKILLEBDW-MFKMUULPSA-N
XLogP1.82
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine (CID 53251361) is (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine is C=C1SC(N)=N[C@]2(c3cc(N)ccc3F)COC[C@H]12.
What is the InChIKey of (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JFMXGJKILLEBDW-MFKMUULPSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-10-5-18-6-13(10,17-12(16)19-7)9-4-8(15)2-3-11(9)14/h2-4,10H,1,5-6,15H2,(H2,16,17)/t10-,13+/m1/s1.
What are the key properties of (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine?
(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine has a molecular weight of 279.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 53251361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).